2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine

C13H9N3O3S — CID 46341180

IUPAC2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine
SMILESO=[N+]([O-])c1cccc(CSc2nc3ncccc3o2)c1
InChIInChI=1S/C13H9N3O3S/c17-16(18)10-4-1-3-9(7-10)8-20-13-15-12-11(19-13)5-2-6-14-12/h1-7H,8H2
InChIKeyUOTZGDYUZZUPHQ-UHFFFAOYSA-N
MW287.30 g/mol
LogP3.42
Rot. Bonds4

About 2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine

2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine (PubChem CID 46341180) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine
PubChem CID46341180
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC Name2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine
SMILESO=[N+]([O-])c1cccc(CSc2nc3ncccc3o2)c1
InChIInChI=1S/C13H9N3O3S/c17-16(18)10-4-1-3-9(7-10)8-20-13-15-12-11(19-13)5-2-6-14-12/h1-7H,8H2
InChIKeyUOTZGDYUZZUPHQ-UHFFFAOYSA-N
XLogP3.42
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[(3-nitrophenyl)methylsulfanyl]quinoline
CID 2326150
2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione
CID 118715330
2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300860
3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine
CID 143409987
2-(pyridin-2-ylmethylsulfanyl)-[1,3]oxazolo[4,5-b]pyridine
CID 20948835
2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 10594491
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]pyrido[2,3-d]pyrimidin-4-one
CID 46259888
6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
CID 23293852
2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 29312294
2-[(3-fluorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344535
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine?
The IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine (CID 46341180) is 2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine.
What is the SMILES notation for 2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine?
The canonical SMILES for 2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine is O=[N+]([O-])c1cccc(CSc2nc3ncccc3o2)c1.
What is the InChIKey of 2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine?
The InChIKey is UOTZGDYUZZUPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c17-16(18)10-4-1-3-9(7-10)8-20-13-15-12-11(19-13)5-2-6-14-12/h1-7H,8H2.
What are the key properties of 2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine?
2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine has a molecular weight of 287.30 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylsulfanyl]-[1,3]oxazolo[4,5-b]pyridine is sourced from PubChem (CID 46341180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).